| | """
|
| | setup.py - Python package setup for Docking@HOME
|
| |
|
| | Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal
|
| | """
|
| |
|
| | from setuptools import setup, find_packages, Extension
|
| | from setuptools.command.build_ext import build_ext
|
| | import sys
|
| | import os
|
| |
|
| |
|
| | with open("README.md", "r", encoding="utf-8") as fh:
|
| | long_description = fh.read()
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| |
|
| |
|
| | with open("requirements.txt", "r", encoding="utf-8") as fh:
|
| | requirements = [line.strip() for line in fh if line.strip() and not line.startswith("#")]
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| |
|
| | class CMakeExtension(Extension):
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| | def __init__(self, name, sourcedir=""):
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| | Extension.__init__(self, name, sources=[])
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| | self.sourcedir = os.path.abspath(sourcedir)
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| |
|
| | class CMakeBuild(build_ext):
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| | def run(self):
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| | for ext in self.extensions:
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| | self.build_extension(ext)
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| |
|
| | def build_extension(self, ext):
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| |
|
| | pass
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| |
|
| | setup(
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| | name="docking-at-home",
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| | version="1.0.0",
|
| | author="OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal",
|
| | author_email="contact@docking-at-home.org",
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| | description="Distributed and Parallel Molecular Docking Platform",
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| | long_description=long_description,
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| | long_description_content_type="text/markdown",
|
| | url="https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| | project_urls={
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| | "Bug Reports": "https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions",
|
| | "Documentation": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| | "Source": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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| | "HuggingFace": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
|
| | },
|
| | packages=find_packages(where="python"),
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| | package_dir={"": "python"},
|
| | classifiers=[
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| | "Development Status :: 4 - Beta",
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| | "Intended Audience :: Science/Research",
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| | "Topic :: Scientific/Engineering :: Chemistry",
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| | "Topic :: Scientific/Engineering :: Bio-Informatics",
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| | "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
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| | "Programming Language :: Python :: 3",
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| | "Programming Language :: Python :: 3.8",
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| | "Programming Language :: Python :: 3.9",
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| | "Programming Language :: Python :: 3.10",
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| | "Programming Language :: Python :: 3.11",
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| | "Operating System :: OS Independent",
|
| | ],
|
| | python_requires=">=3.8",
|
| | install_requires=requirements,
|
| | extras_require={
|
| | "dev": [
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| | "pytest>=7.4.0",
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| | "pytest-cov>=4.1.0",
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| | "black>=23.7.0",
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| | "flake8>=6.1.0",
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| | "mypy>=1.5.0",
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| | "sphinx>=7.1.0",
|
| | ],
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| | "gpu": [
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| | "cupy>=12.0.0",
|
| | ],
|
| | },
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| | entry_points={
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| | "console_scripts": [
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| | "docking-at-home=docking_at_home.cli:main",
|
| | ],
|
| | },
|
| | include_package_data=True,
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| | zip_safe=False,
|
| | )
|
| |
|
